selectors_full

All the determinants are possible selectors. Only the largest contributions are kept, where a threshold is applied to the squared norm of the wave function, with the determinants threshold_selectors flag.

Providers

n_det_selectors

File : selectors_full/selectors.irp.f

integer :: n_det_selectors

For Single reference wave functions, the number of selectors is 1 : the Hartree-Fock determinant

Needs:

mpi_master n_det

n_det_generators output_wall_time_0

psi_det_sorted threshold_selectors

Needed by:

coef_hf_selector exc_degree_per_selectors

psi_selectors psi_selectors_coef_transp

psi_selectors_diag_h_mat

psi_selectors

File : selectors_full/selectors.irp.f

integer(bit_kind), allocatable  :: psi_selectors        (N_int,2,psi_selectors_size)
double precision, allocatable   :: psi_selectors_coef   (psi_selectors_size,N_states)

Determinants on which we apply <i|H|psi> for perturbation.

Needs:

n_det_selectors n_int

n_states psi_det_sorted

psi_selectors_size

Needed by:

coef_hf_selector exc_degree_per_selectors

psi_selectors_coef_transp

psi_selectors_diag_h_mat

psi_selectors_coef

File : selectors_full/selectors.irp.f

integer(bit_kind), allocatable  :: psi_selectors        (N_int,2,psi_selectors_size)
double precision, allocatable   :: psi_selectors_coef   (psi_selectors_size,N_states)

Determinants on which we apply <i|H|psi> for perturbation.

Needs:

n_det_selectors n_int

n_states psi_det_sorted

psi_selectors_size

Needed by:

coef_hf_selector exc_degree_per_selectors

psi_selectors_coef_transp

psi_selectors_diag_h_mat

threshold_selectors

File : selectors_full/selectors.irp.f

double precision        :: threshold_selectors

Thresholds on selectors (fraction of the square of the norm)

Needs:

threshold_generators

Needed by:

n_det_selectors